Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.623 |
0.192 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.914 |
0.111 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.106 |
-0.424 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.424 |
0.325 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.841 |
0.167 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.214 |
0.176 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.106 |
0.284 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.613 |
-0.112 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.699 |
0.109 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.840 |
0.129 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.869 |
0.155 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.815 |
0.119 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.721 |
0.160 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.746 |
0.216 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.579 |
0.174 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.795 |
0.588 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.778 |
0.129 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.156 |
0.123 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.613 |
0.181 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.609 |
0.192 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.947 |
0.306 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.671 |
0.267 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.659 |
0.245 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.884 |
0.286 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.659 |
0.259 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.667 |
0.133 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.682 |
0.105 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.785 |
0.211 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.595 |
0.173 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.305 |
0.229 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.597 |
0.154 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.212 |
0.169 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.428 |
0.147 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.110 |
0.219 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.178 |
0.190 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.769 |
0.184 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.575 |
0.162 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.698 |
0.137 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.731 |
0.186 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.777 |
0.131 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.272 |
0.107 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.862 |
0.141 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.912 |
0.102 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.856 |
0.167 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.887 |
0.113 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.336 |
0.115 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.757 |
0.129 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.805 |
0.208 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.857 |
0.161 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.823 |
0.126 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.828 |
0.132 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.291 |
0.215 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.596 |
0.153 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.245 |
0.165 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.269 |
0.212 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.088 |
0.157 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.142 |
0.122 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.896 |
0.142 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.173 |
0.184 |
Cl3PO |
Phosphoryl chloride |
rPO |
1.455 |
1.576 |
0.121 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.133 |
0.114 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.192 |
0.172 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.286 |
0.162 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.711 |
0.241 |
S8 |
Octasulfur |
rSS |
2.059 |
2.222 |
0.163 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.198 |
0.185 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.653 |
0.127 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.712 |
0.108 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.606 |
0.109 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.401 |
-0.188 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.342 |
0.232 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.242 |
-0.208 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.605 |
0.139 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.359 |
-0.741 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.371 |
0.161 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.763 |
0.152 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.025 |
0.125 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.967 |
0.262 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.297 |
-0.129 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.031 |
0.102 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.425 |
-0.333 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.652 |
0.332 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.093 |
0.176 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.365 |
0.119 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.969 |
0.129 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.333 |
0.114 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.228 |
0.172 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.173 |
0.122 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.668 |
0.144 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.552 |
0.116 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.698 |
0.103 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.212 |
0.136 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.259 |
0.129 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.821 |
0.171 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.083 |
0.193 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.777 |
0.142 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.738 |
0.199 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.572 |
0.163 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.751 |
0.155 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.027 |
0.152 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.261 |
0.231 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.733 |
0.157 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.733 |
0.146 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.100 |
0.133 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.638 |
0.157 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.565 |
0.141 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.639 |
0.139 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.366 |
0.326 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.224 |
0.880 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.224 |
0.171 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.224 |
0.170 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.301 |
0.165 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.208 |
0.147 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.886 |
0.121 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.684 |
0.144 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.598 |
0.122 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.171 |
0.169 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.319 |
0.110 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.680 |
0.115 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.734 |
0.138 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.155 |
0.180 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.652 |
0.215 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.837 |
0.119 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.654 |
0.154 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.718 |
0.125 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.730 |
0.130 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.178 |
0.160 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.829 |
0.186 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.553 |
0.105 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.586 |
0.269 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.274 |
-0.126 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.080 |
0.196 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.630 |
0.174 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.052 |
0.163 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.975 |
0.150 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.815 |
0.173 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.406 |
-0.485 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.859 |
0.256 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.634 |
0.229 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.891 |
0.178 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.519 |
-0.183 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.298 |
0.227 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.053 |
0.147 |
143 molecules.